SENSITIVITY OF 3He NMR PARAMETERS TO THE PROXIMITY OF HETEROCYCLIC RINGS. THE HELIUM–FURAN DIMER

M. Nieradka

Abstract

The potential of NMR technique in probing the interaction between a noble gas atom (used as a spectroscopic probe) and five-membered heterocyclic systems was theoretically studied. Selected 3He NMR parameters of free noble gas atom and its dimer were calculated using density functional theory with three functionals (M06-2X, CAM-B3LYP, and APFD), combined with dedicated polarization-consistent basis sets, and criticallycompared with theoretical high level calculations from the literature. The change of isotropic nuclear magnetic shielding of free noble gas atom in the presence of furan (3He placed abovethe middle of the ring and used as NMR probe) increased with its proximity to the heterocyclic ring.